Molecular dynamics simulations of interfacial structure, dynamics, and interfacial tension of tetrabutylammonium bromide aqueous solution in the presence of methane and carbon dioxide

Parisa Naeiji, Tom K. Woo, Ryo Ohmura, Saman Alavi

研究成果: Article査読

抄録

The interfacial behavior of tetrabutylammonium bromide (TBAB) aqueous solutions in the absence of gas and the presence of methane and carbon dioxide gases is studied by molecular dynamics simulations. The aqueous TBAB phase, at concentrations similar to the solid semiclathrate hydrate (1:38 mol ratio), has a smaller interfacial tension and an increase in the gas molecules adsorbed at the interface compared to that in pure water. Both these factors may contribute to facilitating the uptake of the gases into the solid phase during the process of semiclathrate hydrate formation. At similar gas pressures, CO2 is adsorbed preferentially compared to CH4, giving it a higher surface density, due to the stronger intermolecular interactions of CO2 molecules of the solution at the interface. The increase in relative adsorption of CH4 at the solution surface compared to that in pure water surface is due to the hydrophobic interactions between the n-alkyl chains of the TBA+ cation and methane gas.

本文言語English
論文番号154702
ジャーナルJournal of Chemical Physics
157
15
DOI
出版ステータスPublished - 2022 10月 21

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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